ArticleJournal of the American Chemical Society2020
How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective.
Article in Journal of the American Chemical Society, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed.
- BONAFIDE: a Python framework for the calculation of local features for atoms and bonds in molecules.Journal of cheminformatics · 2026Article
- Electric fields enhance Diels-Alderase catalysis in abyssomicin C biosynthesis.Chemical communications (Cambridge, England) · 2026Article
- Theoretical investigation of the anti-nitrosant mechanism of syringol and its derivatives.RSC advances · 2025Article
- An analysis method including orbital overlap directions for predicting π electron properties and reactivity vectors.Nature communications · 2025Article
- Multi-channel electron transfer induced by polyvanadate in metal-organic framework for boosted peroxymonosulfate activation.Nature communications · 2024Article
- Two Sides of Quantum-Based Modeling of Enzyme-Catalyzed Reactions: Mechanistic and Electronic Structure Aspects of the Hydrolysis by Glutamate Carboxypeptidase.Molecules (Basel, Switzerland) · 2021Article
- Bimodal Evans-Polanyi Relationships in Hydrogen Atom Transfer from C(spJournal of the American Chemical Society · 2021Article
- Modulating the radical reactivity of phenyl radicals with the help of distonic charges: it is all about electrostatic catalysis.Chemical science · 2021Article
- Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors.Chemical science · 2020Article
- Unifying Conceptual Density Functional and Valence Bond Theory: The Hardness-Softness Conundrum Associated with Protonation Reactions and Uncovering Complementary Reactivity Modes.Journal of the American Chemical Society · 2020Article
Corrections and comments
- Erratum issued
Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
How do local reactivity descriptors, such as the Fukui function and the local spin density distribution, shape the potential energy surface (PES) associated with chemical reactions and thus govern reactivity trends and regioselective preferences? This is the question that is addressed here through a qualitative valence bond (VB) analysis. We demonstrate that common density functional theory (DFT)-based local reactivity descriptors can essentially be regarded-in one way or another-as indirect measures of delocalization, i.e., resonance stabilization, of the reactants within VB theory. The inherent connection between (spatial) delocalization and (energetic) resonance stabilization embedded in VB theory provides a natural and elegant framework for analyzing and comprehending the impact of individual local reactivity descriptors on the global PES. Our analysis provides new insights into the role played by local reactivity descriptors and illustrates under which conditions they can sometimes fail to predict reactivity trends and regioselective preferences, e.g., in the case of ambident reactivity. This treatment constitutes
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